Extrapolating DFT Towards the Complete Basis Set Limit: Lessons from the PBE Family of Functionals
Keyword(s):
<div>In this work, I derive a set of formulas for calculating extrapolation parameters based on the percentage of HF exchange and PT correlation within the functional recipe. I use a set of CBS energies from finite element calculations, calculated with PBE and related functionals, to do so.<br></div><div>The obtained extrapolation parameters perform better than previous, empirically-derived values. They are shown to be transferrable to non-PBE functionals, and the [2,3]-zeta extrapolations work well in cases with non-covalent character.<br></div>
2021 ◽
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2021 ◽
Keyword(s):
2009 ◽
Vol 113
(15)
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pp. 3555-3559
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2011 ◽
Vol 49
(5)
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pp. 231-236
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Keyword(s):
2020 ◽
2009 ◽
Vol 113
(52)
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pp. 14530-14535
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Keyword(s):
2015 ◽
Vol 11
(5)
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pp. 2126-2136
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